2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile

C15H16N4O2S — CID 171985493

IUPAC2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOC1C=CC=C(C2C(C#N)=C(N)SC(N)=C2C#N)C1OC
InChIInChI=1S/C15H16N4O2S/c1-20-11-5-3-4-8(13(11)21-2)12-9(6-16)14(18)22-15(19)10(12)7-17/h3-5,11-13H,18-19H2,1-2H3
InChIKeyHXBMJRCZGMEBQP-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.26
Rot. Bonds3

About 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 171985493) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID171985493
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOC1C=CC=C(C2C(C#N)=C(N)SC(N)=C2C#N)C1OC
InChIInChI=1S/C15H16N4O2S/c1-20-11-5-3-4-8(13(11)21-2)12-9(6-16)14(18)22-15(19)10(12)7-17/h3-5,11-13H,18-19H2,1-2H3
InChIKeyHXBMJRCZGMEBQP-UHFFFAOYSA-N
XLogP1.26
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 4975154
methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
CID 829614
2,6-diamino-4-[4-(dimethylamino)phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 3625484
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 5229918
2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 825714
dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate
CID 10340859
2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 689281
2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 11838757
2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 2218392
2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile
CID 600800
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 171985493) is 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile is COC1C=CC=C(C2C(C#N)=C(N)SC(N)=C2C#N)C1OC.
What is the InChIKey of 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is HXBMJRCZGMEBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-20-11-5-3-4-8(13(11)21-2)12-9(6-16)14(18)22-15(19)10(12)7-17/h3-5,11-13H,18-19H2,1-2H3.
What are the key properties of 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 316.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 171985493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).